Molecule SMILES: CC1=NC2(CCC2)CO1
Rotational constants A, B, C (GHz): 4.06902, 1.10896, 1.02342
Dipole moment mu (Debye): 0.9567
Isotropic polarizability alpha (Bohr^3): 81.17
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): 0.0287
HOMO-LUMO gap (Hartree): 0.2642
Electronic spatial extent r2 (Bohr^2): 1253.9897
Zero-point vibrational energy (Hartree): 0.17162
Internal energy at 0 K (Hartree): -403.169624
Internal energy at 298.15 K (Hartree): -403.161063
Enthalpy at 298.15 K (Hartree): -403.160119
Free energy at 298.15 K (Hartree): -403.203596
Heat capacity at 298.15 K (cal/mol K): 32.03
Atomization energy at 0 K (kcal/mol): -1939.490384493
Atomization energy at 298.15 K (kcal/mol): -1951.8937273871
Atomization enthalpy at 298.15 K (kcal/mol): -1963.15563141
Atomization free energy at 298.15 K (kcal/mol): -1804.559634259