Molecule SMILES: C1CC=CC2NC2CO1
Rotational constants A, B, C (GHz): 2.24891, 1.85578, 1.28574
Dipole moment mu (Debye): 1.4345
Isotropic polarizability alpha (Bohr^3): 80.89
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): 0.0109
HOMO-LUMO gap (Hartree): 0.2352
Electronic spatial extent r2 (Bohr^2): 1051.2775
Zero-point vibrational energy (Hartree): 0.173988
Internal energy at 0 K (Hartree): -403.110269
Internal energy at 298.15 K (Hartree): -403.102566
Enthalpy at 298.15 K (Hartree): -403.101622
Free energy at 298.15 K (Hartree): -403.142258
Heat capacity at 298.15 K (cal/mol K): 30.917
Atomization energy at 0 K (kcal/mol): -1902.2445877981
Atomization energy at 298.15 K (kcal/mol): -1915.1863334141
Atomization enthalpy at 298.15 K (kcal/mol): -1926.448237437
Atomization free energy at 298.15 K (kcal/mol): -1766.0694872171