Molecule SMILES: CC1NC1CCO
Rotational constants A, B, C (GHz): 6.07693, 1.25263, 1.14017
Dipole moment mu (Debye): 1.9442
Isotropic polarizability alpha (Bohr^3): 64.73
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.0771
HOMO-LUMO gap (Hartree): 0.3205
Electronic spatial extent r2 (Bohr^2): 1062.7557
Zero-point vibrational energy (Hartree): 0.159507
Internal energy at 0 K (Hartree): -326.947461
Internal energy at 298.15 K (Hartree): -326.939074
Enthalpy at 298.15 K (Hartree): -326.938129
Free energy at 298.15 K (Hartree): -326.980538
Heat capacity at 298.15 K (cal/mol K): 29.614
Atomization energy at 0 K (kcal/mol): -1607.777204422
Atomization energy at 298.15 K (kcal/mol): -1618.511373376
Atomization enthalpy at 298.15 K (kcal/mol): -1628.587912898
Atomization free energy at 298.15 K (kcal/mol): -1490.539070443