Molecule SMILES: CC1=CCC2NC2C1O
Rotational constants A, B, C (GHz): 2.43567, 1.70397, 1.1262
Dipole moment mu (Debye): 2.3382
Isotropic polarizability alpha (Bohr^3): 80.57
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.0279
HOMO-LUMO gap (Hartree): 0.2614
Electronic spatial extent r2 (Bohr^2): 1120.4789
Zero-point vibrational energy (Hartree): 0.172803
Internal energy at 0 K (Hartree): -403.14299
Internal energy at 298.15 K (Hartree): -403.134689
Enthalpy at 298.15 K (Hartree): -403.133745
Free energy at 298.15 K (Hartree): -403.175639
Heat capacity at 298.15 K (cal/mol K): 32.765
Atomization energy at 0 K (kcal/mol): -1922.777309787
Atomization energy at 298.15 K (kcal/mol): -1935.343805021
Atomization enthalpy at 298.15 K (kcal/mol): -1946.605709044
Atomization free energy at 298.15 K (kcal/mol): -1787.0163651461