Molecule SMILES: CC1NC11C2OC1C2C
Rotational constants A, B, C (GHz): 2.95028, 1.36308, 1.11515
Dipole moment mu (Debye): 1.4936
Isotropic polarizability alpha (Bohr^3): 80.11
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): 0.0655
HOMO-LUMO gap (Hartree): 0.3043
Electronic spatial extent r2 (Bohr^2): 1173.753
Zero-point vibrational energy (Hartree): 0.169847
Internal energy at 0 K (Hartree): -403.047409
Internal energy at 298.15 K (Hartree): -403.038812
Enthalpy at 298.15 K (Hartree): -403.037868
Free energy at 298.15 K (Hartree): -403.080285
Heat capacity at 298.15 K (cal/mol K): 33.386
Atomization energy at 0 K (kcal/mol): -1862.799372058
Atomization energy at 298.15 K (kcal/mol): -1875.1801246281
Atomization enthalpy at 298.15 K (kcal/mol): -1886.442028651
Atomization free energy at 298.15 K (kcal/mol): -1727.18087196