Molecule SMILES: C(C1CC1)C1COC=N1
Rotational constants A, B, C (GHz): 4.44651, 0.90031, 0.80321
Dipole moment mu (Debye): 1.395
Isotropic polarizability alpha (Bohr^3): 79.54
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.0236
HOMO-LUMO gap (Hartree): 0.2683
Electronic spatial extent r2 (Bohr^2): 1446.4388
Zero-point vibrational energy (Hartree): 0.172497
Internal energy at 0 K (Hartree): -403.148488
Internal energy at 298.15 K (Hartree): -403.140017
Enthalpy at 298.15 K (Hartree): -403.139073
Free energy at 298.15 K (Hartree): -403.18286
Heat capacity at 298.15 K (cal/mol K): 31.251
Atomization energy at 0 K (kcal/mol): -1926.2273542691
Atomization energy at 298.15 K (kcal/mol): -1938.6871729731
Atomization enthalpy at 298.15 K (kcal/mol): -1949.949076996
Atomization free energy at 298.15 K (kcal/mol): -1791.5476076351