Molecule SMILES: CC1NC11CC(O)C1
Rotational constants A, B, C (GHz): 4.87475, 1.20378, 1.11631
Dipole moment mu (Debye): 2.1033
Isotropic polarizability alpha (Bohr^3): 72.14
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0743
HOMO-LUMO gap (Hartree): 0.3118
Electronic spatial extent r2 (Bohr^2): 1121.5121
Zero-point vibrational energy (Hartree): 0.164761
Internal energy at 0 K (Hartree): -365.025345
Internal energy at 298.15 K (Hartree): -365.016988
Enthalpy at 298.15 K (Hartree): -365.016044
Free energy at 298.15 K (Hartree): -365.05808
Heat capacity at 298.15 K (cal/mol K): 31.719
Atomization energy at 0 K (kcal/mol): -1752.80206443
Atomization energy at 298.15 K (kcal/mol): -1764.4442389071
Atomization enthalpy at 298.15 K (kcal/mol): -1775.113774434
Atomization free energy at 298.15 K (kcal/mol): -1626.222203968