Molecule SMILES: CC1CC(OC1=N)C=O
Rotational constants A, B, C (GHz): 2.84019, 1.23732, 0.9819
Dipole moment mu (Debye): 1.5431
Isotropic polarizability alpha (Bohr^3): 73.26
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): -0.0441
HOMO-LUMO gap (Hartree): 0.2143
Electronic spatial extent r2 (Bohr^2): 1222.5329
Zero-point vibrational energy (Hartree): 0.146965
Internal energy at 0 K (Hartree): -439.121066
Internal energy at 298.15 K (Hartree): -439.112312
Enthalpy at 298.15 K (Hartree): -439.111368
Free energy at 298.15 K (Hartree): -439.155208
Heat capacity at 298.15 K (cal/mol K): 31.853
Atomization energy at 0 K (kcal/mol): -1772.6865696221
Atomization energy at 298.15 K (kcal/mol): -1783.191070282
Atomization enthalpy at 298.15 K (kcal/mol): -1793.2669822951
Atomization free energy at 298.15 K (kcal/mol): -1650.9774340181