Molecule SMILES: CC1C2C1N1CC(O)C21
Rotational constants A, B, C (GHz): 2.8371, 1.46264, 1.23608
Dipole moment mu (Debye): 1.4889
Isotropic polarizability alpha (Bohr^3): 78.57
HOMO energy (Hartree): -0.2114
LUMO energy (Hartree): 0.0563
HOMO-LUMO gap (Hartree): 0.2677
Electronic spatial extent r2 (Bohr^2): 1100.8897
Zero-point vibrational energy (Hartree): 0.171401
Internal energy at 0 K (Hartree): -403.068741
Internal energy at 298.15 K (Hartree): -403.060631
Enthalpy at 298.15 K (Hartree): -403.059686
Free energy at 298.15 K (Hartree): -403.100932
Heat capacity at 298.15 K (cal/mol K): 32.289
Atomization energy at 0 K (kcal/mol): -1876.185394046
Atomization energy at 298.15 K (kcal/mol): -1888.8717434991
Atomization enthalpy at 298.15 K (kcal/mol): -1900.133020013
Atomization free energy at 298.15 K (kcal/mol): -1740.137050283