Molecule SMILES: CCC1(O)C=CC2NC12
Rotational constants A, B, C (GHz): 2.89529, 1.31364, 1.25146
Dipole moment mu (Debye): 2.082
Isotropic polarizability alpha (Bohr^3): 79.76
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0015
HOMO-LUMO gap (Hartree): 0.2389
Electronic spatial extent r2 (Bohr^2): 1129.6585
Zero-point vibrational energy (Hartree): 0.171143
Internal energy at 0 K (Hartree): -403.129424
Internal energy at 298.15 K (Hartree): -403.120793
Enthalpy at 298.15 K (Hartree): -403.119849
Free energy at 298.15 K (Hartree): -403.16232
Heat capacity at 298.15 K (cal/mol K): 33.949
Atomization energy at 0 K (kcal/mol): -1914.264522693
Atomization energy at 298.15 K (kcal/mol): -1926.623939957
Atomization enthalpy at 298.15 K (kcal/mol): -1937.88584398
Atomization free energy at 298.15 K (kcal/mol): -1778.6585727751