Molecule SMILES: C1CC1C1CCOC=N1
Rotational constants A, B, C (GHz): 4.05377, 1.04487, 0.87891
Dipole moment mu (Debye): 2.0134
Isotropic polarizability alpha (Bohr^3): 80.35
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.026
HOMO-LUMO gap (Hartree): 0.2702
Electronic spatial extent r2 (Bohr^2): 1334.8252
Zero-point vibrational energy (Hartree): 0.173085
Internal energy at 0 K (Hartree): -403.149604
Internal energy at 298.15 K (Hartree): -403.141481
Enthalpy at 298.15 K (Hartree): -403.140537
Free energy at 298.15 K (Hartree): -403.182791
Heat capacity at 298.15 K (cal/mol K): 31.121
Atomization energy at 0 K (kcal/mol): -1926.9276543131
Atomization energy at 298.15 K (kcal/mol): -1939.6058461491
Atomization enthalpy at 298.15 K (kcal/mol): -1950.867750172
Atomization free energy at 298.15 K (kcal/mol): -1791.5043095141