Molecule SMILES: C1NC1C1OCC11CC1
Rotational constants A, B, C (GHz): 2.75191, 1.30366, 0.99586
Dipole moment mu (Debye): 1.6669
Isotropic polarizability alpha (Bohr^3): 79.4
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0655
HOMO-LUMO gap (Hartree): 0.3063
Electronic spatial extent r2 (Bohr^2): 1238.1001
Zero-point vibrational energy (Hartree): 0.1714
Internal energy at 0 K (Hartree): -403.079862
Internal energy at 298.15 K (Hartree): -403.071369
Enthalpy at 298.15 K (Hartree): -403.070425
Free energy at 298.15 K (Hartree): -403.11369
Heat capacity at 298.15 K (cal/mol K): 32.027
Atomization energy at 0 K (kcal/mol): -1883.163921635
Atomization energy at 298.15 K (kcal/mol): -1895.609935141
Atomization enthalpy at 298.15 K (kcal/mol): -1906.871839164
Atomization free energy at 298.15 K (kcal/mol): -1748.142810105