Molecule SMILES: CC12NC1CC=C2CO
Rotational constants A, B, C (GHz): 2.55305, 1.37855, 1.0238
Dipole moment mu (Debye): 1.9247
Isotropic polarizability alpha (Bohr^3): 80.49
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): 0.0214
HOMO-LUMO gap (Hartree): 0.2488
Electronic spatial extent r2 (Bohr^2): 1215.8597
Zero-point vibrational energy (Hartree): 0.171182
Internal energy at 0 K (Hartree): -403.131464
Internal energy at 298.15 K (Hartree): -403.122639
Enthalpy at 298.15 K (Hartree): -403.121695
Free energy at 298.15 K (Hartree): -403.164742
Heat capacity at 298.15 K (cal/mol K): 33.908
Atomization energy at 0 K (kcal/mol): -1915.544641053
Atomization energy at 298.15 K (kcal/mol): -1927.7823215711
Atomization enthalpy at 298.15 K (kcal/mol): -1939.044225594
Atomization free energy at 298.15 K (kcal/mol): -1780.178399573