Molecule SMILES: N=C1OC2C1CCC2=O
Rotational constants A, B, C (GHz): 3.22781, 1.45953, 1.19584
Dipole moment mu (Debye): 1.8143
Isotropic polarizability alpha (Bohr^3): 69.64
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): -0.0448
HOMO-LUMO gap (Hartree): 0.2058
Electronic spatial extent r2 (Bohr^2): 1026.5452
Zero-point vibrational energy (Hartree): 0.12568
Internal energy at 0 K (Hartree): -437.911449
Internal energy at 298.15 K (Hartree): -437.90417
Enthalpy at 298.15 K (Hartree): -437.903226
Free energy at 298.15 K (Hartree): -437.943551
Heat capacity at 298.15 K (cal/mol K): 27.818
Atomization energy at 0 K (kcal/mol): -1641.492635483
Atomization energy at 298.15 K (kcal/mol): -1651.1456064301
Atomization enthalpy at 298.15 K (kcal/mol): -1660.035526433
Atomization free energy at 298.15 K (kcal/mol): -1531.8743432911