Molecule SMILES: CC1(C=CC(=NC)O1)C
Rotational constants A, B, C (GHz): 3.71466, 1.04066, 0.99272
Dipole moment mu (Debye): 3.52
Isotropic polarizability alpha (Bohr^3): 87.56
HOMO energy (Hartree): -0.2287
LUMO energy (Hartree): -0.0274
HOMO-LUMO gap (Hartree): 0.2012
Electronic spatial extent r2 (Bohr^2): 1327.0197
Zero-point vibrational energy (Hartree): 0.169216
Internal energy at 0 K (Hartree): -403.179072
Internal energy at 298.15 K (Hartree): -403.169612
Enthalpy at 298.15 K (Hartree): -403.168668
Free energy at 298.15 K (Hartree): -403.213047
Heat capacity at 298.15 K (cal/mol K): 35.317
Atomization energy at 0 K (kcal/mol): -1945.419089525
Atomization energy at 298.15 K (kcal/mol): -1957.258301828
Atomization enthalpy at 298.15 K (kcal/mol): -1968.520205851
Atomization free energy at 298.15 K (kcal/mol): -1810.490221818