Molecule SMILES: CN(CC1(CC1)O)C=O
Rotational constants A, B, C (GHz): 3.01451, 1.0048, 0.88571
Dipole moment mu (Debye): 2.7699
Isotropic polarizability alpha (Bohr^3): 76.89
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0255
HOMO-LUMO gap (Hartree): 0.2665
Electronic spatial extent r2 (Bohr^2): 1375.7162
Zero-point vibrational energy (Hartree): 0.169189
Internal energy at 0 K (Hartree): -440.289225
Internal energy at 298.15 K (Hartree): -440.27928
Enthalpy at 298.15 K (Hartree): -440.278336
Free energy at 298.15 K (Hartree): -440.324682
Heat capacity at 298.15 K (cal/mol K): 36.054
Atomization energy at 0 K (kcal/mol): -1877.865235639
Atomization energy at 298.15 K (kcal/mol): -1889.399478568
Atomization enthalpy at 298.15 K (kcal/mol): -1900.661382591
Atomization free energy at 298.15 K (kcal/mol): -1743.610312598