Molecule SMILES: CC12CCC1(N2)C1CO1
Rotational constants A, B, C (GHz): 2.95064, 1.23565, 1.10294
Dipole moment mu (Debye): 2.5015
Isotropic polarizability alpha (Bohr^3): 79.75
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0758
HOMO-LUMO gap (Hartree): 0.3234
Electronic spatial extent r2 (Bohr^2): 1199.4696
Zero-point vibrational energy (Hartree): 0.170554
Internal energy at 0 K (Hartree): -403.090262
Internal energy at 298.15 K (Hartree): -403.08161
Enthalpy at 298.15 K (Hartree): -403.080666
Free energy at 298.15 K (Hartree): -403.123869
Heat capacity at 298.15 K (cal/mol K): 32.905
Atomization energy at 0 K (kcal/mol): -1889.690015235
Atomization energy at 298.15 K (kcal/mol): -1902.0362548101
Atomization enthalpy at 298.15 K (kcal/mol): -1913.298158833
Atomization free energy at 298.15 K (kcal/mol): -1754.5302242161